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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:37:39 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0040995

Secondary Accession Numbers

HMDB40995

Metabolite Identification

Common Name

Secoisobryononic acid

Description

Secoisobryononic acid, also known as secoisobryononate, belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. Based on a literature review a small amount of articles have been published on Secoisobryononic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312182D          

 34 37  0  0  0  0            999 V2000
    0.9676   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   -2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 31 24  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0040995
     RDKit          3D
Secoisobryononic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.3370   -2.3088    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 80  1  0
M  END


  Mrv0541 05061312182D          

 34 37  0  0  0  0            999 V2000
    0.9676   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040995

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC=C2C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h9,20-21,23H,1,8,10-18H2,2-7H3,(H,31,32)(H,33,34)

> <INCHI_KEY>
NTFLZJIEKFOVHF-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.33641203751413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.766004372

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0629192867038

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.423788112911244

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
135.48

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040995
     RDKit          3D
Secoisobryononic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.3370   -2.3088    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -1.5354   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.0472   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.2826   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -2.2098    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -2.1478    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.0086   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    0.2726   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.1864    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    1.1829    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.1421    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -0.9685    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.0317    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.3143    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    1.5232    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730    1.8251   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    2.6526    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111    2.4537    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    3.9695    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.2692    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.8291   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -1.2010    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -2.2292    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -1.9346   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -2.1644   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.8600   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.0920   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.1723   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    0.8069   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.7999    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    2.2232    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082    2.5833    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.8872    2.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    3.7040    1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -2.5216    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -2.7061    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.6112   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -2.0090   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955   -0.3816   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.6249   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.9437    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -3.2278    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -3.1079    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.7376   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    1.0401    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    2.2311    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.6397    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    1.9174   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.6530    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.0446    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -0.8253    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.0164    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    1.5737   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.0707    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    2.9209   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    1.2798   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    1.5331   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    4.1470    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.0488    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    0.3947    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -1.7437   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -0.4161   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -1.7142    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -2.7636    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -3.0105    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -2.9748   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -1.4993   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -2.5443   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.9724   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.9834   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.3641   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.4220   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.4111   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.0196   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    1.4042   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.7621    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.1319    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.9660    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    2.4848    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    3.5344    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 28  4  1  0
 26  7  1  0
 26 11  1  0
 22 13  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.806  -3.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.302  -0.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.888   1.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.424  -4.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.509  -3.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.351   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.375  -3.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.327  -0.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.839  -0.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.351  -3.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.409  -5.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.380  -4.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.863  -3.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.896  -0.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.904  -1.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.375   0.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.863   0.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.888  -2.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.310  -2.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.822  -1.831   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.343  -2.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.847  -1.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.880  -1.831   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.958  -7.068   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.921  -2.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.384  -0.376   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.400  -2.704   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.831  -2.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.359  -0.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.367  -2.122   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.986  -8.263   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.478  -7.311   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.892  -1.753   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.470  -4.387   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   20                                                       
CONECT    9    8   22                                                       
CONECT   10   13   21                                                       
CONECT   11   12   24                                                       
CONECT   12   11   28                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   27                                                       
CONECT   16   17   26                                                       
CONECT   17   16   29                                                       
CONECT   18   23   27                                                       
CONECT   19    1    2   20                                                  
CONECT   20    8   19   28                                                  
CONECT   21   10   22   28                                                  
CONECT   22    9   21   29                                                  
CONECT   23   18   26   30                                                  
CONECT   24   11   31   32                                                  
CONECT   25   27   33   34                                                  
CONECT   26    3   14   16   23                                             
CONECT   27    4   15   18   25                                             
CONECT   28    5   12   20   21                                             
CONECT   29    6   17   22   30                                             
CONECT   30    7   13   23   29                                             
CONECT   31   24                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0040995
HETATM    1  C1  UNL     1       5.337  -2.309   0.732  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.893  -1.535  -0.282  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.025  -1.047  -1.150  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.473  -1.283  -0.495  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.710  -2.210   0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.285  -2.148   0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.764  -1.009  -0.269  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.548   0.273  -0.245  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.925   1.186   0.767  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.579   1.183   0.721  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.237  -0.142   0.605  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.782  -0.969   1.818  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.712  -0.032   0.679  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.164   1.314   0.171  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.652   1.523   0.205  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.173   1.825  -1.209  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.072   2.653   1.039  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.811   2.454   2.032  1.00  0.00           O  
HETATM   19  O2  UNL     1      -4.697   3.969   0.800  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.360   0.269   0.666  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.891  -0.829  -0.271  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.476  -1.201   0.150  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.669  -2.229   1.281  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.869  -1.935  -0.989  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.387  -2.164  -0.863  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.695  -0.860  -0.606  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.763  -0.092  -1.889  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.998   0.172  -0.359  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.361   0.807  -1.721  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.937   0.800   0.599  1.00  0.00           C  
HETATM   31  C29 UNL     1       3.842   2.223   0.983  1.00  0.00           C  
HETATM   32  C30 UNL     1       5.008   2.583   1.915  1.00  0.00           C  
HETATM   33  O3  UNL     1       5.296   1.887   2.915  1.00  0.00           O  
HETATM   34  O4  UNL     1       5.795   3.704   1.678  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.361  -2.522   0.864  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.623  -2.706   1.412  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.794  -0.611  -0.460  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.461  -2.009  -1.571  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.696  -0.382  -1.916  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.249  -1.625  -1.555  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.815  -1.944   1.475  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.101  -3.228   0.272  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.765  -3.108   0.003  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.146   0.738  -1.234  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.218   1.040   1.791  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.197   2.231   0.428  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.926   1.640   1.698  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.929   1.917  -0.034  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.181  -0.653   2.202  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.718  -2.045   1.597  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.515  -0.825   2.666  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.978   0.016   1.787  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.805   1.574  -0.822  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.739   2.071   0.881  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.291   2.921  -1.344  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.123   1.280  -1.397  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.360   1.533  -1.913  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.055   4.147   0.040  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.094   0.049   1.726  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.449   0.395   0.611  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.546  -1.744  -0.205  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.852  -0.416  -1.293  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.725  -1.714   2.250  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.627  -2.764   1.129  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.884  -3.011   1.226  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.325  -2.975  -0.978  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.169  -1.499  -1.932  1.00  0.00           H  
HETATM   68  H34 UNL     1      -1.042  -2.544  -1.850  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.166  -2.972  -0.139  1.00  0.00           H  
HETATM   70  H36 UNL     1      -0.737   0.983  -1.833  1.00  0.00           H  
HETATM   71  H37 UNL     1      -1.646  -0.364  -2.534  1.00  0.00           H  
HETATM   72  H38 UNL     1       0.115  -0.422  -2.520  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.260   1.411  -1.689  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.471   0.020  -2.479  1.00  0.00           H  
HETATM   75  H41 UNL     1       2.475   1.404  -2.103  1.00  0.00           H  
HETATM   76  H42 UNL     1       4.965   0.762   0.086  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.143   0.132   1.491  1.00  0.00           H  
HETATM   78  H44 UNL     1       3.857   2.966   0.204  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.994   2.485   1.686  1.00  0.00           H  
HETATM   80  H46 UNL     1       6.610   3.534   1.076  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5   28   40
CONECT    5    6   41   42
CONECT    6    7    7   43
CONECT    7    8   26
CONECT    8    9   28   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   26
CONECT   12   49   50   51
CONECT   13   14   22   52
CONECT   14   15   53   54
CONECT   15   16   17   20
CONECT   16   55   56   57
CONECT   17   18   18   19
CONECT   19   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   24
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27
CONECT   27   70   71   72
CONECT   28   29   30
CONECT   29   73   74   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   33   34
CONECT   34   80
END

HMDB0040995
     RDKit          3D
Secoisobryononic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.3370   -2.3088    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -1.5354   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.0472   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.2826   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -2.2098    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -2.1478    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.0086   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    0.2726   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.1864    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    1.1829    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.1421    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -0.9685    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.0317    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.3143    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    1.5232    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730    1.8251   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    2.6526    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111    2.4537    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    3.9695    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.2692    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.8291   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -1.2010    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -2.2292    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -1.9346   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -2.1644   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -0.8600   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.0920   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.1723   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    0.8069   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.7999    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    2.2232    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082    2.5833    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.8872    2.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    3.7040    1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -2.5216    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -2.7061    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.6112   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -2.0090   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955   -0.3816   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.6249   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.9437    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -3.2278    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -3.1079    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.7376   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    1.0401    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    2.2311    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.6397    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    1.9174   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.6530    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.0446    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -0.8253    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.0164    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    1.5737   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.0707    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    2.9209   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    1.2798   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    1.5331   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    4.1470    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.0488    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    0.3947    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -1.7437   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -0.4161   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -1.7142    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -2.7636    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -3.0105    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -2.9748   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -1.4993   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -2.5443   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.9724   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.9834   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.3641   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.4220   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.4111   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.0196   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    1.4042   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.7621    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.1319    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.9660    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    2.4848    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    3.5344    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 28  4  1  0
 26  7  1  0
 26 11  1  0
 22 13  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Secoisobryononate	Generator
7-(2-Carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysene-3-carboxylate	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid

Traditional Name

7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic acid

CAS Registry Number

162898-23-9

SMILES

CC(=C)C1CC=C2C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h9,20-21,23H,1,8,10-18H2,2-7H3,(H,31,32)(H,33,34)

InChI Key

NTFLZJIEKFOVHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

Steroid acids

Alternative Parents

Substituents

Steroid acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040995)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040995)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040995)

Source

Endogenous

Endogenous (HMDB: HMDB0040995)

Plant

Plant (HMDB: HMDB0040995)

Animal

Animal (HMDB: HMDB0040995)

Exogenous

Food

Food (HMDB: HMDB0040995)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040995)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040995)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040995)

Lipid metabolism pathway (HMDB: HMDB0040995)

Cellular process

Cell signaling (HMDB: HMDB0040995)

Biochemical process

Lipid transport (HMDB: HMDB0040995)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040995)

Molecular messenger

Signaling molecule (HMDB: HMDB0040995)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040995)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00015 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00092 g/L	ALOGPS
logP	6.26	ALOGPS
logP	6.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.48 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.704	31661259
DarkChem	[M-H]-	206.311	31661259
DeepCCS	[M-2H]-	245.792	30932474
DeepCCS	[M+Na]+	221.02	30932474
AllCCS	[M+H]+	218.1	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.04 minutes	32390414
Predicted by Siyang on May 30, 2022	22.0617 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3173.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	478.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	270.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	665.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	860.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1054.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1762.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	639.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1866.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	273.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	572.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Secoisobryononic acid	CC(=C)C1CC=C2C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O	3850.4	Standard polar	33892256
Secoisobryononic acid	CC(=C)C1CC=C2C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O	3362.4	Standard non polar	33892256
Secoisobryononic acid	CC(=C)C1CC=C2C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O	3696.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Secoisobryononic acid,1TMS,isomer #1	C=C(C)C1CC=C2C(CCC3(C)C4CC(C)(C(=O)O[Si](C)(C)C)CCC4(C)CCC23C)C1(C)CCC(=O)O	3770.4	Semi standard non polar	33892256
Secoisobryononic acid,1TMS,isomer #2	C=C(C)C1CC=C2C(CCC3(C)C4CC(C)(C(=O)O)CCC4(C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	3805.2	Semi standard non polar	33892256
Secoisobryononic acid,2TMS,isomer #1	C=C(C)C1CC=C2C(CCC3(C)C4CC(C)(C(=O)O[Si](C)(C)C)CCC4(C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	3665.4	Semi standard non polar	33892256
Secoisobryononic acid,1TBDMS,isomer #1	C=C(C)C1CC=C2C(CCC3(C)C4CC(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)CCC23C)C1(C)CCC(=O)O	4017.1	Semi standard non polar	33892256
Secoisobryononic acid,1TBDMS,isomer #2	C=C(C)C1CC=C2C(CCC3(C)C4CC(C)(C(=O)O)CCC4(C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4050.2	Semi standard non polar	33892256
Secoisobryononic acid,2TBDMS,isomer #1	C=C(C)C1CC=C2C(CCC3(C)C4CC(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4154.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Secoisobryononic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1128900000-a2e903b8976a64f1959d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Secoisobryononic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-3013492000-6b2056361548609a26f6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Secoisobryononic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 10V, Positive-QTOF	splash10-0udi-0000900000-d6723072ca9ef57f943a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 20V, Positive-QTOF	splash10-0kdi-0004900000-7b795fdaa0dedf566091	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 40V, Positive-QTOF	splash10-0ar0-1119200000-93fef8afc301f70fde93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 10V, Negative-QTOF	splash10-014i-0000900000-b5d9b33376b6c3263742	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 20V, Negative-QTOF	splash10-0kxr-0001900000-8bfce4b54a79121715ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 40V, Negative-QTOF	splash10-0a4i-9002800000-8ca072470af96055bdee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 10V, Negative-QTOF	splash10-014i-0000900000-65a3baba7100f60b40cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 20V, Negative-QTOF	splash10-0fvi-0000900000-4950e530ae358ad95e77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 40V, Negative-QTOF	splash10-0bu0-0005900000-ef0b2eac85aa1f3b5910	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 10V, Positive-QTOF	splash10-00di-0004900000-6127cebfe309b6ea69d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 20V, Positive-QTOF	splash10-0pb9-0009500000-0f225e238bec2be61696	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisobryononic acid 40V, Positive-QTOF	splash10-0a4i-3941000000-1c2a399c9a85cff4076b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020855

KNApSAcK ID

C00057127

Chemspider ID

35015069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85082262

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Secoisobryononic acid (HMDB0040995)

MOL for HMDB0040995 (Secoisobryononic acid)

3D MOL for HMDB0040995 (Secoisobryononic acid)

3D SDF for HMDB0040995 (Secoisobryononic acid)

3D-SDF for HMDB0040995 (Secoisobryononic acid)

PDB for HMDB0040995 (Secoisobryononic acid)

3D PDB for HMDB0040995 (Secoisobryononic acid)

SMILES for HMDB0040995 (Secoisobryononic acid)

INCHI for HMDB0040995 (Secoisobryononic acid)

Structure for HMDB0040995 (Secoisobryononic acid)

3D Structure for HMDB0040995 (Secoisobryononic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra